Alternatives and similar repositories for batchcalculator:

Users that are interested in batchcalculator are comparing it to the libraries listed below

• nlesc-nano / CAT
  A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
  ☆19Updated last year
• hjkgrp / MOFSimplify
  The MOF website for property prediction and community engagement.
  ☆33Updated 2 months ago
• materialsvirtuallab / monty
  This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…
  ☆79Updated this week
• usnistgov / intermat
  Interface materials design toolkit
  ☆19Updated last week
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆59Updated this week
• TheoChem-VU / PyFrag
  ☆20Updated this week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆44Updated last week
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆48Updated last week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆47Updated 7 months ago
• itakigawa / ml-catalysis
  Machine Learning for Catalyst Design and Discovery
  ☆14Updated 5 years ago
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆39Updated this week
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆41Updated this week
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆43Updated last week
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆76Updated 4 years ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆59Updated this week
• molmod / yaff
  Yaff is yet another force-field code
  ☆34Updated 2 years ago
• lukasturcani / stk-vis
  A cross-platform application for visualization of molecular databases.
  ☆33Updated 2 years ago
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆21Updated 10 months ago
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆21Updated 4 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 4 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated 3 weeks ago
• apallath / WHAM
  Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…
  ☆18Updated 9 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• HouGroup / mdgo
  A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
  ☆24Updated last year
• vikram-sundar / ML4MolEng_Spring2022
  Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).
  ☆10Updated 2 years ago
• SINGROUP / matid
  MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…
  ☆23Updated last year
• selimsami / qforce
  ☆58Updated 2 weeks ago
• mychem / mychem-code
  Mychem is an extension for MySQL that makes possible to use cheminformatics functions within SQL queries.
  ☆21Updated 2 months ago
• mlederbauer / glossagen
  create a glossary out of your manuscript in materials and chemistry – instantly
  ☆11Updated 9 months ago